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BioLiP

PDB CCD ID: XSF
Number of entries in BioLiP: 1
Chemical formula: C26 H26 Cl F3 N4 O4
InChI: InChI=1S/C26H26ClF3N4O4/c1-16(35)33-9-7-18(8-10-33)19-4-6-22-20(12-19)25(37)34(15-31-22)14-24(36)32(2)13-17-3-5-21(27)23(11-17)38-26(28,29)30/h3-6,11-12,15,18H,7-10,13-14H2,1-2H3
InChIKey: SEYPWJAXDVEKRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C)N1CCC(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(Cl)c(OC(F)(F)F)c3)C(=O)c2c1
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N(C)Cc4ccc(c(c4)OC(F)(F)F)Cl
CACTVS 3.385CN(Cc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(C)=O
Name:2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3(4H)-yl]-N-{[4-chloro-3-(trifluoromethoxy)phenyl]methyl}-N-methylacetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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